N-[(E)-1-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]ethylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide

C23H23Cl2N5O5 — CID 19661517

About N-[(E)-1-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]ethylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide

N-[(E)-1-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]ethylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide (PubChem CID 19661517) has the molecular formula C23H23Cl2N5O5 and a molecular weight of 520.37 g/mol. Its IUPAC name is N-[(E)-1-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]ethylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide.

Molecular Properties

• Compound Name: N-[(E)-1-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]ethylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
• PubChem CID: 19661517
• Molecular Formula: C23H23Cl2N5O5
• Molecular Weight: 520.37 g/mol
• Exact Mass: 519.11
• IUPAC Name: N-[(E)-1-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]ethylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
• SMILES: COc1cc(/C(C)=N/NC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)ccc1OCc1c(Cl)cccc1Cl
• InChI: InChI=1S/C23H23Cl2N5O5/c1-13(26-27-22(31)11-29-15(3)23(30(32)33)14(2)28-29)16-8-9-20(21(10-16)34-4)35-12-17-18(24)6-5-7-19(17)25/h5-10H,11-12H2,1-4H3,(H,27,31)/b26-13+
• InChIKey: OSEKOGQMDQSUQE-LGJNPRDNSA-N
• XLogP: 4.84
• TPSA: 120.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.37
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]ethylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?

The IUPAC name of N-[(E)-1-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]ethylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide (CID 19661517) is N-[(E)-1-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]ethylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide.

What is the SMILES notation for N-[(E)-1-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]ethylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?

The canonical SMILES for N-[(E)-1-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]ethylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide is COc1cc(/C(C)=N/NC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)ccc1OCc1c(Cl)cccc1Cl.

What is the InChIKey of N-[(E)-1-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]ethylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?

The InChIKey is OSEKOGQMDQSUQE-LGJNPRDNSA-N. The full InChI is InChI=1S/C23H23Cl2N5O5/c1-13(26-27-22(31)11-29-15(3)23(30(32)33)14(2)28-29)16-8-9-20(21(10-16)34-4)35-12-17-18(24)6-5-7-19(17)25/h5-10H,11-12H2,1-4H3,(H,27,31)/b26-13+.

What are the key properties of N-[(E)-1-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]ethylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?

N-[(E)-1-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]ethylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide has a molecular weight of 520.37 g/mol, XLogP of 4.84, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]ethylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 19661517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).